[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate

C34H38F17NO10Si — CID 101271150

IUPAC[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(O[Si](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)C(C)(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H38F17NO10Si/c1-16(53)52-22-24(60-19(4)56)23(59-18(3)55)21(15-57-17(2)54)61-25(22)62-63(26(5,6)7,20-11-9-8-10-12-20)58-14-13-27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h8-12,21-25H,13-15H2,1-7H3,(H,52,53)/t21-,22-,23-,24-,25?,63?/m1/s1
InChIKeyLYMLHQGJYLTTIT-DFFGDZOCSA-N
MW971.73 g/mol
LogP7.22
Rot. Bonds18

About [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate (PubChem CID 101271150) has the molecular formula C34H38F17NO10Si and a molecular weight of 971.73 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
PubChem CID101271150
Molecular FormulaC34H38F17NO10Si
Molecular Weight971.73 g/mol
Exact Mass971.20
IUPAC Name[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(O[Si](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)C(C)(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H38F17NO10Si/c1-16(53)52-22-24(60-19(4)56)23(59-18(3)55)21(15-57-17(2)54)61-25(22)62-63(26(5,6)7,20-11-9-8-10-12-20)58-14-13-27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h8-12,21-25H,13-15H2,1-7H3,(H,52,53)/t21-,22-,23-,24-,25?,63?/m1/s1
InChIKeyLYMLHQGJYLTTIT-DFFGDZOCSA-N
XLogP7.22
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.73
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
CID 11787938
N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide
CID 90339286
N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 170982746
TfaNH(-2d)[TBDPS(-6)]a-Glc1Me
CID 101248139
N-[(3R,4R,5S,6R)-2-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101271151
N-[(3aR,4R,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 101704239
TfaNH(-2d)[TMS(-3)][TMS(-4)][TMS(-6)]Glc(b)-O-TBDPS
CID 102223977
ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate
CID 102286212
N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide
CID 177474340
[5-Acetamido-3,4-diacetyloxy-6-(3-phenylpropoxy)oxan-2-yl]methyl acetate
CID 3276186
N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide
CID 71130913
[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate
CID 71130914

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate (CID 101271150) is [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1C(O[Si](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)C(C)(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate?
The InChIKey is LYMLHQGJYLTTIT-DFFGDZOCSA-N. The full InChI is InChI=1S/C34H38F17NO10Si/c1-16(53)52-22-24(60-19(4)56)23(59-18(3)55)21(15-57-17(2)54)61-25(22)62-63(26(5,6)7,20-11-9-8-10-12-20)58-14-13-27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h8-12,21-25H,13-15H2,1-7H3,(H,52,53)/t21-,22-,23-,24-,25?,63?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 971.73 g/mol, XLogP of 7.22, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101271150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).